For elements Rb–Rn (not including the lanthanides), all the Karlsruhe “def2" basis sets are paired with a common set of ECPs.1018 It is briefly summarized in the table below (the number of valence basis functions depend on the basis set in use so it is not presented):
Element | Core | Max Projector |
---|---|---|
H–Kr | none | none |
Rb–Xe | [Ar]+3d | |
Cs–La | [Kr]+4d | |
Hf–Rn | [Kr]+4d+4f |